MMsINC Database Search


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MMsINC code: MMs03175805

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncccc2nc1

InChI:

InChI=1/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8+,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.605 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.2421	SlogP: -0.8617	Reactive groups: 0

Topological Properties
Globularity: 0.0740683	Sterimol/B1: 3.11786	Sterimol/B2: 3.55589	Sterimol/B3: 3.74925
Sterimol/B4: 4.11812	Sterimol/L: 13.362

Surface and Volume Properties
Accessible surface: 435.108	Positive charged surface: 318.489	Negative charged surface: 116.619	Volume: 218.625
Hydrophobic surface: 256.297	Hydrophilic surface: 178.811

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.